Chemoinformaics analysis of ALLITHIAMINE
Molecular Weight | 354.501 | nRot | 10 |
Heavy Atom Molecular Weight | 332.325 | nRig | 10 |
Exact Molecular Weight | 354.118 | nRing | 1 |
Solubility: LogS | -2.453 | nHRing | 1 |
Solubility: LogP | 0.432 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 51.5234 |
nHD | 2 | BPOL | 28.8186 |
QED | 0.259 |
Synth | 4.195 |
Natural Product Likeliness | 0.824 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.014 |
HIA | 0.109 |
CACO-2 | -5.227 |
MDCK | 0.00000278 |
BBB | 0.982 |
PPB | 0.505864 |
VDSS | 1.153 |
FU | 0.472474 |
CYP1A2-inh | 0.307 |
CYP1A2-sub | 0.722 |
CYP2c19-inh | 0.65 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.166 |
CYP2d6-inh | 0.81 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.302 |
CL | 7.873 |
T12 | 0.945 |
hERG | 0.125 |
Ames | 0.01 |
ROA | 0.157 |
SkinSen | 0.942 |
Carcinogencity | 0.256 |
EI | 0.025 |
Respiratory | 0.72 |
NR-Aromatase | 0.811 |
Antiviral | Yes |
Prediction | 0.669025 |